GENERAL INFO

Title: 000030984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 1 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1094.19418905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8348 -1.5863 -0.2243 3.2562

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6457 -144.9136 -146.9682 -1.4130 -2.9866 -4.7386

JOB |

Energies

Energy Value Units
SCF Done: -1094.19411775 Eh
Zero-point correction 0.412477 Eh
Thermal correction to Energy 0.437063 Eh
Thermal correction to Enthalpy 0.438008 Eh
Thermal correction to Gibbs Free Energy 0.353506 Eh
Sum of electronic and zero-point Energies -1093.781640 Eh
Sum of electronic and thermal Energies -1093.757054 Eh
Sum of electronic and thermal Enthalpies -1093.756110 Eh
Sum of electronic and thermal Free Energies -1093.840612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6723 1.5231 -1.0686 3.2562

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3849 -141.5956 -150.1844 -0.1525 3.8969 1.6034

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